CID 6918441

Rig-200

Structural Information

Molecular Formula
C21H31N3O12S
SMILES
CC(=O)N[C@@H](C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C(C)(C)SN=O
InChI
InChI=1S/C21H31N3O12S/c1-9(25)22-18(21(6,7)37-24-31)19(30)23-15-17(34-12(4)28)16(33-11(3)27)14(8-32-10(2)26)36-20(15)35-13(5)29/h14-18,20H,8H2,1-7H3,(H,22,25)(H,23,30)/t14-,15-,16-,17-,18+,20-/m1/s1
InChIKey
VISYVRBZWPNIOD-GFJCLWMYSA-N
Compound name
[(2R,3S,4R,5R,6S)-5-[[(2S)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.16284 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.17012 232.3
[M+Na]+ 572.15206 245.7
[M-H]- 548.15556 247.9
[M+NH4]+ 567.19666 251.2
[M+K]+ 588.12600 239.1
[M+H-H2O]+ 532.16010 237.5
[M+HCOO]- 594.16104 241.4
[M+CH3COO]- 608.17669 258.5
[M+Na-2H]- 570.13751 224.9
[M]+ 549.16229 232.9
[M]- 549.16339 232.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.